Lignosulfonic acid, calcium salt
| Common Name: |
Lignosulfonic acid, calcium salt |
| IUPAC Name: |
calcium;3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate |
| Molecular Formula: |
C20H24CaO10S2 |
| SMILES: |
COC1=CC=CC(=C1O)CC(CS(=O)(=O)[O-])OC2=C(C=C(C=C2)CCCS(=O)(=O)[O-])OC.[Ca+2] |
| Inchi: |
1S/C20H26O10S2.Ca/c1-28-18-7-3-6-15(20(18)21)12-16(13-32(25,26)27)30-17-9-8-14(11-19(17)29-2)5-4-10-31(22,23)24;/h3,6-9,11,16,21H,4-5,10,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27);/q;+2/p-2 |
| Inchi Key: |
RYAGRZNBULDMBW-UHFFFAOYSA-L |
| Cas No: |
8061-52-7 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
1 |
| Veber Violations |
2 |
| Egan Violations |
1 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
528.61 |
| Mass (g/mol) |
528.044 |
| Molar Refractivity |
113.99 |
| Net Charge |
|
| HBD |
1 |
| HBA |
10 |
| Rt Bonds |
12 |
| Rings |
2 |
| TPSA |
179.08 |
| Hetero Atoms |
|
| Heavy Atoms |
33 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.40 |
| LogP |
|
| iLOGP |
-45.62 |
| XLOGP3 |
1.89 |
| WLOGP |
3.58 |
| MLOGP |
1.36 |
| ESOL Log S |
-3.79 |
| ESOL Solubility (mg/ml) |
0.087 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-5.27 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.94 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-8.18 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.795 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.336 |
| Carcinogenicity (Binary) |
1 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
